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Compound Detail

CHEMBL2204238

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O=C(Nc1ccc(OC(F)(F)F)cc1-c1nc2ccccc2[nH]c1=O)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204238
Phase Preclinical
Structure Type MOL
InChI Key DQLBJFFLDLQHEF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
4.80
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12F3N3O3S
MW 431.39
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase 33
CHEMBL6005
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase 33 IC50 = 110.0 nM 6.96 Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using m... 23256033

Literature References

PubMed DOI Target Context # Activities
23256033 10.1021/ml300246r Unchecked 2
23256033 10.1021/ml300246r Serine/threonine-protein kinase 33 1

Data from ChEMBL 36 via Core Engine